(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 781535
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N4O2/c1-23-10-14(9-22-23)11-25-12-17(16-2-3-18-19(8-16)27-13-26-18)21-20(25)15-4-6-24(21)7-5-15/h2-3,8-10,15,17,20-21H,4-7,11-13H2,1H3/t17-,20+,21+/m0/s1
• InChIKey: LKGLUXOJMJIHIO-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(1-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5636963
• LogD (pH = 7.4): -0.05634128
• Log P: 1.9027145
• Molar Refractivity: 114.3193 cm^3
• Polarizability: 40.153984 Å^3
• Polar Surface Area: 42.76 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 1.48
• LOG S: -2.13
• Polar Surface Area: 42.76 Å^2